Computational Study of CO<sub>2</sub> Storage in Metal−Organic Frameworks

Yang, Qingyuan; Zhong, and Chongli; Chen, Jianfeng

doi:10.1021/jp077387d

Cited by 248 publications

(239 citation statements)

References 53 publications

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“…The adsorption isotherms of CO 2 and CH 4 at 303 K are shown in Figure 8 (a zoom on the low pressure part of the isotherms is shown in the supporting information S3). The high pressure part of the isotherm is governed by the available pore volume, while the initial slope depends on the specific surface area and the affinity between adsorbate and adsorbent [19]. All the isomorphs have a lower CO 2 uptake than the "parent" Zn(Im) 1.25 (5-ClbIM) 0.75 material.…”

Section: Adsorption and Separation Results Of Co 2 And Chmentioning

confidence: 99%

Synthesis and adsorption properties of ZIF-76 isomorphs

Peralta

Chaplais

Simon‐Masseron

et al. 2012

Microporous and Mesoporous Materials

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:ZIF-76, Zn(Im) x (5-ClbIm) y (Im=imidazolate,, is, among the known ZIF structures, one of the few materials that combine a relatively large pore aperture with a large pore volume. Moreover, it is thermally stable up to 400 °C and can be stored under ambient atmosphere without undergoing a measurable degradation. ZIF-76, therefore, appears to be an interesting material for applications in adsorption and separation.The published synthesis protocol leads to very low yields and is, thus, not applicable on a larger scale [1]. In this work, we have succeeded in preparing ZIF-76 in suitable yields by changing the solvent and adding NaOH to the synthesis mixture. The addition of the base increases the yield and leads to smaller crystal sizes, by favoring nucleation over crystal growth. By using the same synthesis strategy, four new isomorphs of ZIF-76 were obtained, with different substituents on the benzimidazole ligand (Me, Br and NO 2 ) and different metal sources (Co and Zn). All the samples were tested in the adsorption and separation of CO 2 /CH 4 in order to highlight the influence of the linker and of the metal center on the adsorption/separation properties.

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Section: Adsorption and Separation Results Of Co 2 And Chmentioning

confidence: 99%

Synthesis and adsorption properties of ZIF-76 isomorphs

Peralta

Chaplais

Simon‐Masseron

et al. 2012

Microporous and Mesoporous Materials

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“…In this model, partial point charges centered at each LJ site ( O 0.35e q and C 0.70e q ) approximately represent the first-order electrostatic and second-order induction interactions. Such potential model has been successfully used to simulate the adsorption of CO 2 in zeolites [22] and MOF materials [10,11,13].…”

Section: Force Fieldsmentioning

confidence: 99%

“…All the LJ cross interaction parameters were determined by the Lorentz-Berthelot mixing rules in our simulations. The atomic partial charges for the atoms in IRMOFs-10, 12, and 14 were taken from our previous work [13], which were obtained from the density functional theory (DFT) calculations using unrestricted B3LYP functional and ChelpG method. Details of the DFT calculations can be found elsewhere [13].…”

Section: Force Fieldsmentioning

confidence: 99%

Molecular Simulation of CO2/H2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions

Yang

Liu

et al. 2009

Chinese Journal of Chemical Engineering

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In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature. Mixture composed of CO 2 and H 2 was selected as the model system to separate. The results show that CO 2 selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts. The simulations also show that the electrostatic interactions are very important for the selectivity, and the contributions of different electrostatic interactions are different, depending on pore size, pressure and mixture composition. In fact, changing the electrostatic interactions can even qualitatively change the adsorption behavior. A general conclusion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures, and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts, while the electrostatic interactions between adsorbate molecules become evident with increasing pressure, and eventually dominant.

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“…However, at low loading (pressure) materials with the strongest enthalpy interactions with the adsorbed molecules showed the highest levels of adsorption capacity.Based on the simulation, it was concluded that the accessible surface area and free volume play a main role in determining methane uptake at 298 K and 3.5 MPa. (Yang, et al, 2008)performed a systematic computational study to investigate the effects of several parameters on the adsorption behavior of carbon dioxide on MOFs. It was found that the suitable pore size is between 1.0 and 2.0 nm.…”

Section: …………………………………………………………………………………………………… Introduction:-mentioning

confidence: 99%